2-chloro-2-diethoxyphosphorylbutane

C8H18ClO3P — CID 24975934

IUPAC2-chloro-2-diethoxyphosphorylbutane
SMILESCCOP(=O)(OCC)C(C)(Cl)CC
InChIInChI=1S/C8H18ClO3P/c1-5-8(4,9)13(10,11-6-2)12-7-3/h5-7H2,1-4H3
InChIKeyQXYFAOYJOMBJGD-UHFFFAOYSA-N
MW228.66 g/mol
LogP3.62
Rot. Bonds6

About 2-chloro-2-diethoxyphosphorylbutane

2-chloro-2-diethoxyphosphorylbutane (PubChem CID 24975934) has the molecular formula C8H18ClO3P and a molecular weight of 228.66 g/mol. Its IUPAC name is 2-chloro-2-diethoxyphosphorylbutane.

Molecular Properties

Compound Name2-chloro-2-diethoxyphosphorylbutane
PubChem CID24975934
Molecular FormulaC8H18ClO3P
Molecular Weight228.66 g/mol
Exact Mass228.07
IUPAC Name2-chloro-2-diethoxyphosphorylbutane
SMILESCCOP(=O)(OCC)C(C)(Cl)CC
InChIInChI=1S/C8H18ClO3P/c1-5-8(4,9)13(10,11-6-2)12-7-3/h5-7H2,1-4H3
InChIKeyQXYFAOYJOMBJGD-UHFFFAOYSA-N
XLogP3.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-diethoxyphosphorylbutane?
The IUPAC name of 2-chloro-2-diethoxyphosphorylbutane (CID 24975934) is 2-chloro-2-diethoxyphosphorylbutane.
What is the SMILES notation for 2-chloro-2-diethoxyphosphorylbutane?
The canonical SMILES for 2-chloro-2-diethoxyphosphorylbutane is CCOP(=O)(OCC)C(C)(Cl)CC.
What is the InChIKey of 2-chloro-2-diethoxyphosphorylbutane?
The InChIKey is QXYFAOYJOMBJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClO3P/c1-5-8(4,9)13(10,11-6-2)12-7-3/h5-7H2,1-4H3.
What are the key properties of 2-chloro-2-diethoxyphosphorylbutane?
2-chloro-2-diethoxyphosphorylbutane has a molecular weight of 228.66 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-diethoxyphosphorylbutane is sourced from PubChem (CID 24975934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).